On the Balance of Intercalation and Conversion Reactions in Battery Cathodes
Abstract
Abstract A thermodynamic analysis of the driving forces is presented for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, the importance of polymorph selection as well as chemical composition on the ability of a host cathode to support intercalation reactions is analyzed. It is found that the accessibility of high energy charged polymorphs in oxides generally leads to larger intercalation voltages favoring intercalation reactions, whereas sulfides and selenides tend to favor conversion reactions. Furthermore, it is observed that Cr‐containing cathodes favor intercalation more strongly than those with other transition metals. Finally, it is concluded that two‐electron reduction of transition metals (as is possible with the intercalation of a 2 + ion) will favor conversion reactions in the compositions studied.
- Authors:
-
[2];
[1];
[3]
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Materials Science; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Science Division; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1543466
- Alternate Identifier(s):
- OSTI ID: 1433450
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Advanced Energy Materials
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 20; Journal ID: ISSN 1614-6832
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 25 ENERGY STORAGE; chemistry; energy & fuels; materials science; physics; batteries; cathodes; conversion reactions; density functional theory; thermodynamics
Citation Formats
Hannah, Daniel C., Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, and Ceder, Gerbrand. On the Balance of Intercalation and Conversion Reactions in Battery Cathodes. United States: N. p., 2018.
Web. doi:10.1002/aenm.201800379.
Hannah, Daniel C., Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, & Ceder, Gerbrand. On the Balance of Intercalation and Conversion Reactions in Battery Cathodes. United States. https://doi.org/10.1002/aenm.201800379
Hannah, Daniel C., Sai Gautam, Gopalakrishnan, Canepa, Pieremanuele, and Ceder, Gerbrand. Mon .
"On the Balance of Intercalation and Conversion Reactions in Battery Cathodes". United States. https://doi.org/10.1002/aenm.201800379. https://www.osti.gov/servlets/purl/1543466.
@article{osti_1543466,
title = {On the Balance of Intercalation and Conversion Reactions in Battery Cathodes},
author = {Hannah, Daniel C. and Sai Gautam, Gopalakrishnan and Canepa, Pieremanuele and Ceder, Gerbrand},
abstractNote = {Abstract A thermodynamic analysis of the driving forces is presented for intercalation and conversion reactions in battery cathodes across a range of possible working ion, transition metal, and anion chemistries. Using this body of results, the importance of polymorph selection as well as chemical composition on the ability of a host cathode to support intercalation reactions is analyzed. It is found that the accessibility of high energy charged polymorphs in oxides generally leads to larger intercalation voltages favoring intercalation reactions, whereas sulfides and selenides tend to favor conversion reactions. Furthermore, it is observed that Cr‐containing cathodes favor intercalation more strongly than those with other transition metals. Finally, it is concluded that two‐electron reduction of transition metals (as is possible with the intercalation of a 2 + ion) will favor conversion reactions in the compositions studied.},
doi = {10.1002/aenm.201800379},
journal = {Advanced Energy Materials},
number = 20,
volume = 8,
place = {United States},
year = {Mon Apr 16 00:00:00 EDT 2018},
month = {Mon Apr 16 00:00:00 EDT 2018}
}
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Figure 1: Summary of the structure selection scheme for the voltage calculations described in the manuscript. A is the working ion (Li, Na, Mg, Ca, or Zn), M is the 3d transition metal, and X is the anion (O, S, or Se). $γ, λ, β, α$ refer to different polymorphsmore »
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